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Information card for entry 7118485
Preview
| Coordinates | 7118485.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3',5'-Bis(2-cyclohexylethyl)-2,2':6',2''-terpyridine |
|---|---|
| Formula | C31 H39 N3 |
| Calculated formula | C31 H39 N3 |
| SMILES | c1(c2nc(c3ccccn3)c(cc2CCC2CCCCC2)CCC2CCCCC2)ccccn1 |
| Title of publication | Rhodium-catalyzed selective CH functionalization of NNN tridentate chelating compounds via a rollover pathway. |
| Authors of publication | Hong, Seung Youn; Kwak, Jaesung; Chang, Sukbok |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 15 |
| Pages of publication | 3159 - 3162 |
| a | 30.5673 ± 0.0018 Å |
| b | 9.9939 ± 0.0005 Å |
| c | 8.7408 ± 0.0006 Å |
| α | 90° |
| β | 106.271 ± 0.002° |
| γ | 90° |
| Cell volume | 2563.2 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1235 |
| Residual factor for significantly intense reflections | 0.075 |
| Weighted residual factors for significantly intense reflections | 0.2059 |
| Weighted residual factors for all reflections included in the refinement | 0.2414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118485.cif |
| 177649 | 2016-03-05 | cif/ Updating files of 7118484, 7118485 Original log message: Adding full bibliography for 7118484--7118485.cif. |
7118485.cif |
| 174553 | 2016-01-19 | cif/ Adding structures of 7118484, 7118485 via cif-deposit CGI script. |
7118485.cif |
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Users of the data should acknowledge the original authors of the
structural data.